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MMsINC code: MMs01850806

Type: Ionized
Formula: C₁₇H₁₈Cl₂N₃O+

SMILES:

Clc1cc(Cl)cnc1NC(=O)CC1[NH+](CCc2c1cccc2)C

InChI:

InChI=1/C17H17Cl2N3O/c1-22-7-6-11-4-2-3-5-13(11)15(22)9-16(23)21-17-14(19)8-12(18)10-20-17/h2-5,8,10,15H,6-7,9H2,1H3,(H,20,21,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.203 kcal/mol

Physical Properties
Molecular Weight: 351.257 g/mol	logS: -3.81586	SlogP: 2.62457	Reactive groups: 0

Topological Properties
Globularity: 0.237434	Sterimol/B1: 2.25315	Sterimol/B2: 3.73143	Sterimol/B3: 4.82567
Sterimol/B4: 8.92943	Sterimol/L: 14.3414

Surface and Volume Properties
Accessible surface: 576.665	Positive charged surface: 333.109	Negative charged surface: 243.556	Volume: 318.625
Hydrophobic surface: 512.547	Hydrophilic surface: 64.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01850805
IBS-ZINC02397773